USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 172:sc= -1.44 (180deg=-1.84) USER MOD Single : A 2 SER OG : rot 150:sc= 0.58 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.15) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= -0.0169 (180deg=-0.0169) USER MOD Single : A 16 GLN : amide:sc= 0.05 X(o=0.05,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -138:sc= 0.607 (180deg=-0.00637) USER MOD Single : A 21 ASN : amide:sc= -3.27! C(o=-3.3!,f=-3.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.548 1.370 -0.372 1.00 1.00 N ATOM 2 CA VAL A 1 2.427 1.106 -1.552 1.00 1.00 C ATOM 3 C VAL A 1 3.899 1.170 -1.126 1.00 1.00 C ATOM 4 O VAL A 1 4.282 1.982 -0.299 1.00 1.00 O ATOM 5 CB VAL A 1 2.162 2.145 -2.655 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.739 1.976 -3.191 1.00 1.00 C ATOM 7 CG2 VAL A 1 2.329 3.565 -2.095 1.00 1.00 C ATOM 0 H1 VAL A 1 0.561 1.460 -0.688 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.625 0.582 0.302 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.845 2.252 0.092 1.00 1.00 H new ATOM 0 HA VAL A 1 2.205 0.112 -1.941 1.00 1.00 H new ATOM 0 HB VAL A 1 2.878 1.992 -3.462 1.00 1.00 H new ATOM 0 HG11 VAL A 1 0.554 2.713 -3.972 1.00 1.00 H new ATOM 0 HG12 VAL A 1 0.622 0.974 -3.603 1.00 1.00 H new ATOM 0 HG13 VAL A 1 0.025 2.120 -2.380 1.00 1.00 H new ATOM 0 HG21 VAL A 1 2.139 4.292 -2.884 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.621 3.720 -1.281 1.00 1.00 H new ATOM 0 HG23 VAL A 1 3.345 3.692 -1.722 1.00 1.00 H new ATOM 19 N SER A 2 4.726 0.318 -1.685 1.00 1.00 N ATOM 20 CA SER A 2 6.176 0.316 -1.322 1.00 1.00 C ATOM 21 C SER A 2 6.870 1.528 -1.950 1.00 1.00 C ATOM 22 O SER A 2 6.521 1.971 -3.030 1.00 1.00 O ATOM 23 CB SER A 2 6.842 -0.961 -1.837 1.00 1.00 C ATOM 24 OG SER A 2 8.231 -0.725 -2.094 1.00 1.00 O ATOM 0 H SER A 2 4.456 -0.378 -2.380 1.00 1.00 H new ATOM 0 HA SER A 2 6.265 0.362 -0.237 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.731 -1.759 -1.103 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.348 -1.295 -2.749 1.00 1.00 H new ATOM 0 HG SER A 2 8.735 -1.553 -1.952 1.00 1.00 H new ATOM 30 N CYS A 3 7.874 2.042 -1.286 1.00 1.00 N ATOM 31 CA CYS A 3 8.632 3.190 -1.834 1.00 1.00 C ATOM 32 C CYS A 3 10.017 2.699 -2.275 1.00 1.00 C ATOM 33 O CYS A 3 10.989 3.435 -2.255 1.00 1.00 O ATOM 34 CB CYS A 3 8.758 4.281 -0.767 1.00 1.00 C ATOM 35 SG CYS A 3 7.129 5.007 -0.458 1.00 1.00 S ATOM 0 H CYS A 3 8.199 1.707 -0.379 1.00 1.00 H new ATOM 0 HA CYS A 3 8.110 3.612 -2.693 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.162 3.860 0.154 1.00 1.00 H new ATOM 0 HB3 CYS A 3 9.455 5.051 -1.098 1.00 1.00 H new ATOM 40 N GLU A 4 10.101 1.450 -2.680 1.00 1.00 N ATOM 41 CA GLU A 4 11.393 0.874 -3.136 1.00 1.00 C ATOM 42 C GLU A 4 11.171 0.110 -4.445 1.00 1.00 C ATOM 43 O GLU A 4 11.704 0.472 -5.478 1.00 1.00 O ATOM 44 CB GLU A 4 11.941 -0.071 -2.067 1.00 1.00 C ATOM 45 CG GLU A 4 12.269 0.702 -0.789 1.00 1.00 C ATOM 46 CD GLU A 4 11.236 0.376 0.290 1.00 1.00 C ATOM 47 OE1 GLU A 4 11.421 -0.610 0.975 1.00 1.00 O ATOM 48 OE2 GLU A 4 10.281 1.124 0.416 1.00 1.00 O ATOM 0 H GLU A 4 9.313 0.803 -2.711 1.00 1.00 H new ATOM 0 HA GLU A 4 12.113 1.675 -3.303 1.00 1.00 H new ATOM 0 HB2 GLU A 4 11.209 -0.849 -1.851 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.837 -0.570 -2.438 1.00 1.00 H new ATOM 0 HG2 GLU A 4 13.268 0.440 -0.440 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.272 1.773 -0.991 1.00 1.00 H new ATOM 55 N ASP A 5 10.377 -0.929 -4.407 1.00 1.00 N ATOM 56 CA ASP A 5 10.101 -1.724 -5.644 1.00 1.00 C ATOM 57 C ASP A 5 9.172 -0.932 -6.575 1.00 1.00 C ATOM 58 O ASP A 5 9.301 -0.997 -7.783 1.00 1.00 O ATOM 59 CB ASP A 5 9.436 -3.051 -5.267 1.00 1.00 C ATOM 60 CG ASP A 5 9.721 -4.096 -6.354 1.00 1.00 C ATOM 61 OD1 ASP A 5 8.969 -4.146 -7.313 1.00 1.00 O ATOM 62 OD2 ASP A 5 10.686 -4.828 -6.204 1.00 1.00 O ATOM 0 H ASP A 5 9.904 -1.264 -3.567 1.00 1.00 H new ATOM 0 HA ASP A 5 11.042 -1.923 -6.157 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.814 -3.399 -4.306 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.361 -2.912 -5.155 1.00 1.00 H new ATOM 67 N CYS A 6 8.242 -0.182 -6.020 1.00 1.00 N ATOM 68 CA CYS A 6 7.301 0.613 -6.866 1.00 1.00 C ATOM 69 C CYS A 6 8.095 1.595 -7.748 1.00 1.00 C ATOM 70 O CYS A 6 7.922 1.597 -8.954 1.00 1.00 O ATOM 71 CB CYS A 6 6.324 1.385 -5.971 1.00 1.00 C ATOM 72 SG CYS A 6 4.747 1.591 -6.830 1.00 1.00 S ATOM 0 H CYS A 6 8.098 -0.090 -5.014 1.00 1.00 H new ATOM 0 HA CYS A 6 6.736 -0.064 -7.507 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.172 0.849 -5.034 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.741 2.359 -5.716 1.00 1.00 H new ATOM 77 N PRO A 7 8.961 2.389 -7.136 1.00 1.00 N ATOM 78 CA PRO A 7 9.797 3.361 -7.872 1.00 1.00 C ATOM 79 C PRO A 7 10.917 2.634 -8.632 1.00 1.00 C ATOM 80 O PRO A 7 11.325 3.062 -9.696 1.00 1.00 O ATOM 81 CB PRO A 7 10.358 4.271 -6.775 1.00 1.00 C ATOM 82 CG PRO A 7 10.275 3.466 -5.460 1.00 1.00 C ATOM 83 CD PRO A 7 9.187 2.395 -5.673 1.00 1.00 C ATOM 0 HA PRO A 7 9.243 3.922 -8.624 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.388 4.554 -6.993 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.782 5.194 -6.703 1.00 1.00 H new ATOM 0 HG2 PRO A 7 11.234 3.004 -5.226 1.00 1.00 H new ATOM 0 HG3 PRO A 7 10.022 4.116 -4.622 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.515 1.418 -5.317 1.00 1.00 H new ATOM 0 HD3 PRO A 7 8.274 2.642 -5.131 1.00 1.00 H new ATOM 91 N GLU A 8 11.406 1.530 -8.104 1.00 1.00 N ATOM 92 CA GLU A 8 12.484 0.765 -8.805 1.00 1.00 C ATOM 93 C GLU A 8 11.937 0.243 -10.135 1.00 1.00 C ATOM 94 O GLU A 8 12.542 0.419 -11.182 1.00 1.00 O ATOM 95 CB GLU A 8 12.939 -0.399 -7.922 1.00 1.00 C ATOM 96 CG GLU A 8 13.755 -1.407 -8.742 1.00 1.00 C ATOM 97 CD GLU A 8 12.864 -2.587 -9.159 1.00 1.00 C ATOM 98 OE1 GLU A 8 12.373 -3.279 -8.279 1.00 1.00 O ATOM 99 OE2 GLU A 8 12.690 -2.780 -10.352 1.00 1.00 O ATOM 0 H GLU A 8 11.102 1.129 -7.217 1.00 1.00 H new ATOM 0 HA GLU A 8 13.340 1.412 -8.998 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.540 -0.022 -7.095 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.071 -0.894 -7.486 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.167 -0.921 -9.626 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.599 -1.768 -8.155 1.00 1.00 H new ATOM 106 N HIS A 9 10.790 -0.370 -10.096 1.00 1.00 N ATOM 107 CA HIS A 9 10.175 -0.891 -11.350 1.00 1.00 C ATOM 108 C HIS A 9 9.797 0.277 -12.248 1.00 1.00 C ATOM 109 O HIS A 9 9.746 0.151 -13.458 1.00 1.00 O ATOM 110 CB HIS A 9 8.934 -1.728 -11.024 1.00 1.00 C ATOM 111 CG HIS A 9 9.213 -3.173 -11.330 1.00 1.00 C ATOM 112 ND1 HIS A 9 8.949 -3.728 -12.572 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.737 -4.187 -10.569 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.310 -5.024 -12.522 1.00 1.00 C ATOM 115 NE2 HIS A 9 9.798 -5.355 -11.323 1.00 1.00 N ATOM 0 H HIS A 9 10.248 -0.534 -9.248 1.00 1.00 H new ATOM 0 HA HIS A 9 10.894 -1.527 -11.866 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.669 -1.612 -9.973 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.082 -1.379 -11.608 1.00 1.00 H new ATOM 0 HD2 HIS A 9 10.054 -4.093 -9.541 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.217 -5.712 -13.349 1.00 1.00 H new ATOM 0 HE2 HIS A 9 10.142 -6.268 -11.024 1.00 1.00 H new ATOM 123 N CYS A 10 9.577 1.432 -11.667 1.00 1.00 N ATOM 124 CA CYS A 10 9.254 2.632 -12.485 1.00 1.00 C ATOM 125 C CYS A 10 10.560 3.114 -13.133 1.00 1.00 C ATOM 126 O CYS A 10 10.562 3.626 -14.236 1.00 1.00 O ATOM 127 CB CYS A 10 8.676 3.733 -11.588 1.00 1.00 C ATOM 128 SG CYS A 10 7.179 4.410 -12.351 1.00 1.00 S ATOM 0 H CYS A 10 9.608 1.591 -10.660 1.00 1.00 H new ATOM 0 HA CYS A 10 8.514 2.391 -13.248 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.444 3.329 -10.602 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.413 4.523 -11.444 1.00 1.00 H new ATOM 133 N SER A 11 11.674 2.914 -12.460 1.00 1.00 N ATOM 134 CA SER A 11 12.994 3.329 -13.026 1.00 1.00 C ATOM 135 C SER A 11 13.278 2.522 -14.297 1.00 1.00 C ATOM 136 O SER A 11 13.961 2.984 -15.194 1.00 1.00 O ATOM 137 CB SER A 11 14.098 3.070 -11.997 1.00 1.00 C ATOM 138 OG SER A 11 15.179 3.968 -12.227 1.00 1.00 O ATOM 0 H SER A 11 11.721 2.479 -11.539 1.00 1.00 H new ATOM 0 HA SER A 11 12.968 4.392 -13.267 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.708 3.203 -10.988 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.445 2.039 -12.071 1.00 1.00 H new ATOM 0 HG SER A 11 15.886 3.805 -11.568 1.00 1.00 H new ATOM 144 N THR A 12 12.744 1.318 -14.371 1.00 1.00 N ATOM 145 CA THR A 12 12.946 0.441 -15.571 1.00 1.00 C ATOM 146 C THR A 12 12.806 1.255 -16.868 1.00 1.00 C ATOM 147 O THR A 12 13.599 1.110 -17.782 1.00 1.00 O ATOM 148 CB THR A 12 11.888 -0.662 -15.560 1.00 1.00 C ATOM 149 OG1 THR A 12 12.011 -1.420 -14.362 1.00 1.00 O ATOM 150 CG2 THR A 12 12.083 -1.581 -16.769 1.00 1.00 C ATOM 0 H THR A 12 12.169 0.904 -13.638 1.00 1.00 H new ATOM 0 HA THR A 12 13.948 0.013 -15.531 1.00 1.00 H new ATOM 0 HB THR A 12 10.896 -0.212 -15.609 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.333 -2.127 -14.351 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.326 -2.365 -16.756 1.00 1.00 H new ATOM 0 HG22 THR A 12 11.988 -1.000 -17.687 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.074 -2.033 -16.727 1.00 1.00 H new ATOM 158 N GLN A 13 11.804 2.103 -16.957 1.00 1.00 N ATOM 159 CA GLN A 13 11.610 2.922 -18.197 1.00 1.00 C ATOM 160 C GLN A 13 11.765 4.418 -17.868 1.00 1.00 C ATOM 161 O GLN A 13 10.979 5.244 -18.300 1.00 1.00 O ATOM 162 CB GLN A 13 10.210 2.648 -18.764 1.00 1.00 C ATOM 163 CG GLN A 13 10.275 2.581 -20.293 1.00 1.00 C ATOM 164 CD GLN A 13 10.150 3.991 -20.879 1.00 1.00 C ATOM 165 OE1 GLN A 13 9.062 4.525 -20.978 1.00 1.00 O ATOM 166 NE2 GLN A 13 11.223 4.624 -21.272 1.00 1.00 N ATOM 0 H GLN A 13 11.113 2.262 -16.223 1.00 1.00 H new ATOM 0 HA GLN A 13 12.362 2.650 -18.938 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.823 1.710 -18.366 1.00 1.00 H new ATOM 0 HB3 GLN A 13 9.522 3.434 -18.454 1.00 1.00 H new ATOM 0 HG2 GLN A 13 11.216 2.129 -20.607 1.00 1.00 H new ATOM 0 HG3 GLN A 13 9.474 1.947 -20.673 1.00 1.00 H new ATOM 0 HE21 GLN A 13 12.137 4.178 -21.190 1.00 1.00 H new ATOM 0 HE22 GLN A 13 11.147 5.564 -21.661 1.00 1.00 H new ATOM 175 N LYS A 14 12.782 4.769 -17.103 1.00 1.00 N ATOM 176 CA LYS A 14 13.008 6.205 -16.734 1.00 1.00 C ATOM 177 C LYS A 14 11.723 6.798 -16.130 1.00 1.00 C ATOM 178 O LYS A 14 11.409 7.963 -16.321 1.00 1.00 O ATOM 179 CB LYS A 14 13.416 6.990 -17.988 1.00 1.00 C ATOM 180 CG LYS A 14 14.893 7.384 -17.889 1.00 1.00 C ATOM 181 CD LYS A 14 15.499 7.473 -19.294 1.00 1.00 C ATOM 182 CE LYS A 14 14.957 8.712 -20.018 1.00 1.00 C ATOM 183 NZ LYS A 14 15.716 9.920 -19.578 1.00 1.00 N ATOM 0 H LYS A 14 13.465 4.116 -16.719 1.00 1.00 H new ATOM 0 HA LYS A 14 13.804 6.272 -15.992 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.250 6.384 -18.879 1.00 1.00 H new ATOM 0 HB3 LYS A 14 12.797 7.882 -18.089 1.00 1.00 H new ATOM 0 HG2 LYS A 14 14.990 8.342 -17.379 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.436 6.650 -17.294 1.00 1.00 H new ATOM 0 HD2 LYS A 14 16.586 7.526 -19.228 1.00 1.00 H new ATOM 0 HD3 LYS A 14 15.257 6.574 -19.862 1.00 1.00 H new ATOM 0 HE2 LYS A 14 15.049 8.585 -21.097 1.00 1.00 H new ATOM 0 HE3 LYS A 14 13.896 8.837 -19.801 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 15.348 10.759 -20.069 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.606 10.044 -18.551 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 16.723 9.799 -19.806 1.00 1.00 H new ATOM 197 N ALA A 15 10.981 5.998 -15.401 1.00 1.00 N ATOM 198 CA ALA A 15 9.714 6.486 -14.776 1.00 1.00 C ATOM 199 C ALA A 15 9.927 6.698 -13.270 1.00 1.00 C ATOM 200 O ALA A 15 10.863 6.176 -12.687 1.00 1.00 O ATOM 201 CB ALA A 15 8.611 5.445 -15.003 1.00 1.00 C ATOM 0 H ALA A 15 11.202 5.020 -15.212 1.00 1.00 H new ATOM 0 HA ALA A 15 9.422 7.434 -15.229 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.683 5.794 -14.550 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.461 5.301 -16.073 1.00 1.00 H new ATOM 0 HB3 ALA A 15 8.904 4.499 -14.548 1.00 1.00 H new ATOM 207 N GLN A 16 9.069 7.465 -12.639 1.00 1.00 N ATOM 208 CA GLN A 16 9.217 7.722 -11.172 1.00 1.00 C ATOM 209 C GLN A 16 7.904 7.394 -10.449 1.00 1.00 C ATOM 210 O GLN A 16 6.871 7.979 -10.724 1.00 1.00 O ATOM 211 CB GLN A 16 9.569 9.198 -10.948 1.00 1.00 C ATOM 212 CG GLN A 16 10.994 9.469 -11.436 1.00 1.00 C ATOM 213 CD GLN A 16 11.210 10.979 -11.570 1.00 1.00 C ATOM 214 OE1 GLN A 16 11.732 11.610 -10.672 1.00 1.00 O ATOM 215 NE2 GLN A 16 10.830 11.589 -12.660 1.00 1.00 N ATOM 0 H GLN A 16 8.271 7.925 -13.078 1.00 1.00 H new ATOM 0 HA GLN A 16 10.011 7.090 -10.774 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.864 9.835 -11.482 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.483 9.446 -9.890 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.716 9.049 -10.736 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.160 8.981 -12.396 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.392 11.060 -13.414 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.971 12.594 -12.757 1.00 1.00 H new ATOM 224 N ALA A 17 7.943 6.464 -9.522 1.00 1.00 N ATOM 225 CA ALA A 17 6.714 6.090 -8.771 1.00 1.00 C ATOM 226 C ALA A 17 6.624 6.923 -7.487 1.00 1.00 C ATOM 227 O ALA A 17 7.329 6.671 -6.523 1.00 1.00 O ATOM 228 CB ALA A 17 6.751 4.600 -8.423 1.00 1.00 C ATOM 0 H ALA A 17 8.782 5.948 -9.256 1.00 1.00 H new ATOM 0 HA ALA A 17 5.839 6.288 -9.390 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.849 4.332 -7.873 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.805 4.013 -9.340 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.626 4.392 -7.807 1.00 1.00 H new ATOM 234 N LYS A 18 5.764 7.914 -7.471 1.00 1.00 N ATOM 235 CA LYS A 18 5.617 8.773 -6.261 1.00 1.00 C ATOM 236 C LYS A 18 4.666 8.097 -5.268 1.00 1.00 C ATOM 237 O LYS A 18 3.459 8.260 -5.336 1.00 1.00 O ATOM 238 CB LYS A 18 5.064 10.145 -6.671 1.00 1.00 C ATOM 239 CG LYS A 18 5.456 11.192 -5.624 1.00 1.00 C ATOM 240 CD LYS A 18 4.233 11.555 -4.774 1.00 1.00 C ATOM 241 CE LYS A 18 3.390 12.602 -5.508 1.00 1.00 C ATOM 242 NZ LYS A 18 1.942 12.335 -5.271 1.00 1.00 N ATOM 0 H LYS A 18 5.156 8.163 -8.251 1.00 1.00 H new ATOM 0 HA LYS A 18 6.589 8.909 -5.787 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.456 10.429 -7.648 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.979 10.098 -6.764 1.00 1.00 H new ATOM 0 HG2 LYS A 18 6.251 10.804 -4.987 1.00 1.00 H new ATOM 0 HG3 LYS A 18 5.847 12.083 -6.115 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.636 10.664 -4.579 1.00 1.00 H new ATOM 0 HD3 LYS A 18 4.552 11.943 -3.807 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.648 13.602 -5.158 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.605 12.573 -6.576 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.416 12.463 -6.159 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.820 11.359 -4.934 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.580 12.997 -4.555 1.00 1.00 H new ATOM 256 N CYS A 19 5.204 7.333 -4.346 1.00 1.00 N ATOM 257 CA CYS A 19 4.349 6.634 -3.336 1.00 1.00 C ATOM 258 C CYS A 19 3.921 7.631 -2.250 1.00 1.00 C ATOM 259 O CYS A 19 4.749 8.249 -1.603 1.00 1.00 O ATOM 260 CB CYS A 19 5.142 5.483 -2.701 1.00 1.00 C ATOM 261 SG CYS A 19 6.747 6.093 -2.119 1.00 1.00 S ATOM 0 H CYS A 19 6.205 7.163 -4.250 1.00 1.00 H new ATOM 0 HA CYS A 19 3.462 6.232 -3.825 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.581 5.058 -1.869 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.288 4.685 -3.429 1.00 1.00 H new ATOM 266 N ASP A 20 2.632 7.796 -2.052 1.00 1.00 N ATOM 267 CA ASP A 20 2.142 8.756 -1.012 1.00 1.00 C ATOM 268 C ASP A 20 0.858 8.243 -0.382 1.00 1.00 C ATOM 269 O ASP A 20 -0.111 7.976 -1.055 1.00 1.00 O ATOM 270 CB ASP A 20 1.914 10.146 -1.636 1.00 1.00 C ATOM 271 CG ASP A 20 0.985 10.049 -2.855 1.00 1.00 C ATOM 272 OD1 ASP A 20 1.475 9.736 -3.927 1.00 1.00 O ATOM 273 OD2 ASP A 20 -0.192 10.300 -2.697 1.00 1.00 O ATOM 0 H ASP A 20 1.900 7.307 -2.566 1.00 1.00 H new ATOM 0 HA ASP A 20 2.899 8.843 -0.233 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.480 10.816 -0.894 1.00 1.00 H new ATOM 0 HB3 ASP A 20 2.870 10.577 -1.934 1.00 1.00 H new ATOM 278 N ASN A 21 0.880 8.104 0.916 1.00 1.00 N ATOM 279 CA ASN A 21 -0.295 7.615 1.678 1.00 1.00 C ATOM 280 C ASN A 21 -0.912 6.394 0.977 1.00 1.00 C ATOM 281 O ASN A 21 -2.113 6.290 0.802 1.00 1.00 O ATOM 282 CB ASN A 21 -1.302 8.767 1.840 1.00 1.00 C ATOM 283 CG ASN A 21 -1.846 9.251 0.489 1.00 1.00 C ATOM 284 OD1 ASN A 21 -1.335 10.199 -0.071 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.875 8.654 -0.043 1.00 1.00 N ATOM 0 H ASN A 21 1.693 8.318 1.494 1.00 1.00 H new ATOM 0 HA ASN A 21 0.008 7.288 2.673 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -2.131 8.438 2.467 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -0.822 9.598 2.356 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.252 8.983 -0.932 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.303 7.858 0.429 1.00 1.00 H new ATOM 292 N ASP A 22 -0.068 5.467 0.583 1.00 1.00 N ATOM 293 CA ASP A 22 -0.532 4.223 -0.100 1.00 1.00 C ATOM 294 C ASP A 22 -0.958 4.547 -1.544 1.00 1.00 C ATOM 295 O ASP A 22 -1.799 3.870 -2.114 1.00 1.00 O ATOM 296 CB ASP A 22 -1.709 3.602 0.665 1.00 1.00 C ATOM 297 CG ASP A 22 -1.586 2.076 0.654 1.00 1.00 C ATOM 298 OD1 ASP A 22 -2.064 1.468 -0.281 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.014 1.540 1.590 1.00 1.00 O ATOM 0 H ASP A 22 0.942 5.526 0.711 1.00 1.00 H new ATOM 0 HA ASP A 22 0.289 3.507 -0.120 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.721 3.968 1.692 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.652 3.904 0.208 1.00 1.00 H new ATOM 304 N LYS A 23 -0.386 5.572 -2.139 1.00 1.00 N ATOM 305 CA LYS A 23 -0.754 5.935 -3.532 1.00 1.00 C ATOM 306 C LYS A 23 0.506 6.023 -4.391 1.00 1.00 C ATOM 307 O LYS A 23 1.188 7.031 -4.407 1.00 1.00 O ATOM 308 CB LYS A 23 -1.468 7.287 -3.517 1.00 1.00 C ATOM 309 CG LYS A 23 -2.091 7.541 -4.886 1.00 1.00 C ATOM 310 CD LYS A 23 -3.607 7.342 -4.812 1.00 1.00 C ATOM 311 CE LYS A 23 -3.916 5.919 -4.333 1.00 1.00 C ATOM 312 NZ LYS A 23 -5.316 5.561 -4.699 1.00 1.00 N ATOM 0 H LYS A 23 0.321 6.169 -1.711 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.414 5.175 -3.951 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.239 7.296 -2.746 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -0.763 8.081 -3.272 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.864 8.555 -5.216 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -1.662 6.862 -5.623 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.047 8.070 -4.130 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.055 7.512 -5.791 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.219 5.213 -4.785 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.783 5.851 -3.253 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.524 4.595 -4.373 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.974 6.228 -4.248 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.428 5.610 -5.732 1.00 1.00 H new ATOM 326 N CYS A 24 0.825 4.970 -5.106 1.00 1.00 N ATOM 327 CA CYS A 24 2.044 4.980 -5.971 1.00 1.00 C ATOM 328 C CYS A 24 1.714 5.654 -7.310 1.00 1.00 C ATOM 329 O CYS A 24 0.917 5.157 -8.086 1.00 1.00 O ATOM 330 CB CYS A 24 2.513 3.542 -6.219 1.00 1.00 C ATOM 331 SG CYS A 24 4.291 3.540 -6.550 1.00 1.00 S ATOM 0 H CYS A 24 0.290 4.102 -5.126 1.00 1.00 H new ATOM 0 HA CYS A 24 2.838 5.535 -5.472 1.00 1.00 H new ATOM 0 HB2 CYS A 24 2.293 2.921 -5.351 1.00 1.00 H new ATOM 0 HB3 CYS A 24 1.974 3.112 -7.063 1.00 1.00 H new ATOM 336 N VAL A 25 2.321 6.787 -7.575 1.00 1.00 N ATOM 337 CA VAL A 25 2.053 7.514 -8.853 1.00 1.00 C ATOM 338 C VAL A 25 3.219 7.271 -9.824 1.00 1.00 C ATOM 339 O VAL A 25 4.153 8.050 -9.897 1.00 1.00 O ATOM 340 CB VAL A 25 1.907 9.018 -8.568 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.416 9.734 -9.828 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.896 9.233 -7.436 1.00 1.00 C ATOM 0 H VAL A 25 2.994 7.240 -6.956 1.00 1.00 H new ATOM 0 HA VAL A 25 1.129 7.148 -9.301 1.00 1.00 H new ATOM 0 HB VAL A 25 2.875 9.422 -8.272 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.313 10.800 -9.624 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.135 9.586 -10.634 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.450 9.326 -10.125 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.795 10.300 -7.236 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.071 8.825 -7.730 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.245 8.727 -6.536 1.00 1.00 H new ATOM 352 N CYS A 26 3.167 6.188 -10.566 1.00 1.00 N ATOM 353 CA CYS A 26 4.263 5.873 -11.530 1.00 1.00 C ATOM 354 C CYS A 26 4.129 6.759 -12.774 1.00 1.00 C ATOM 355 O CYS A 26 3.147 6.692 -13.494 1.00 1.00 O ATOM 356 CB CYS A 26 4.182 4.396 -11.938 1.00 1.00 C ATOM 357 SG CYS A 26 5.660 3.527 -11.355 1.00 1.00 S ATOM 0 H CYS A 26 2.407 5.508 -10.542 1.00 1.00 H new ATOM 0 HA CYS A 26 5.225 6.064 -11.055 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.288 3.939 -11.514 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.101 4.311 -13.022 1.00 1.00 H new ATOM 362 N GLU A 27 5.116 7.587 -13.029 1.00 1.00 N ATOM 363 CA GLU A 27 5.071 8.486 -14.226 1.00 1.00 C ATOM 364 C GLU A 27 6.224 8.122 -15.177 1.00 1.00 C ATOM 365 O GLU A 27 7.379 8.313 -14.845 1.00 1.00 O ATOM 366 CB GLU A 27 5.194 9.956 -13.789 1.00 1.00 C ATOM 367 CG GLU A 27 6.364 10.128 -12.811 1.00 1.00 C ATOM 368 CD GLU A 27 7.292 11.245 -13.302 1.00 1.00 C ATOM 369 OE1 GLU A 27 8.205 10.945 -14.056 1.00 1.00 O ATOM 370 OE2 GLU A 27 7.079 12.383 -12.914 1.00 1.00 O ATOM 0 H GLU A 27 5.955 7.678 -12.456 1.00 1.00 H new ATOM 0 HA GLU A 27 4.119 8.355 -14.741 1.00 1.00 H new ATOM 0 HB2 GLU A 27 5.346 10.590 -14.663 1.00 1.00 H new ATOM 0 HB3 GLU A 27 4.267 10.280 -13.317 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.987 10.367 -11.817 1.00 1.00 H new ATOM 0 HG3 GLU A 27 6.919 9.194 -12.725 1.00 1.00 H new ATOM 377 N PRO A 28 5.872 7.596 -16.332 1.00 1.00 N ATOM 378 CA PRO A 28 6.855 7.182 -17.355 1.00 1.00 C ATOM 379 C PRO A 28 7.414 8.398 -18.109 1.00 1.00 C ATOM 380 O PRO A 28 6.728 9.385 -18.311 1.00 1.00 O ATOM 381 CB PRO A 28 6.044 6.280 -18.291 1.00 1.00 C ATOM 382 CG PRO A 28 4.562 6.673 -18.096 1.00 1.00 C ATOM 383 CD PRO A 28 4.465 7.368 -16.727 1.00 1.00 C ATOM 0 HA PRO A 28 7.722 6.678 -16.928 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.350 6.420 -19.328 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.202 5.229 -18.051 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.230 7.339 -18.892 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.921 5.792 -18.129 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.914 8.306 -16.795 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.944 6.745 -16.000 1.00 1.00 H new ATOM 391 N ILE A 29 8.657 8.322 -18.527 1.00 1.00 N ATOM 392 CA ILE A 29 9.281 9.460 -19.273 1.00 1.00 C ATOM 393 C ILE A 29 8.666 9.573 -20.684 1.00 1.00 C ATOM 394 O ILE A 29 8.400 8.543 -21.290 1.00 1.00 O ATOM 395 CB ILE A 29 10.804 9.239 -19.368 1.00 1.00 C ATOM 396 CG1 ILE A 29 11.471 10.497 -19.938 1.00 1.00 C ATOM 397 CG2 ILE A 29 11.110 8.044 -20.279 1.00 1.00 C ATOM 398 CD1 ILE A 29 12.456 11.063 -18.911 1.00 1.00 C ATOM 399 OXT ILE A 29 8.468 10.690 -21.130 1.00 1.00 O ATOM 0 H ILE A 29 9.267 7.517 -18.382 1.00 1.00 H new ATOM 0 HA ILE A 29 9.088 10.390 -18.738 1.00 1.00 H new ATOM 0 HB ILE A 29 11.194 9.036 -18.371 1.00 1.00 H new ATOM 0 HG12 ILE A 29 11.993 10.257 -20.864 1.00 1.00 H new ATOM 0 HG13 ILE A 29 10.715 11.243 -20.182 1.00 1.00 H new ATOM 0 HG21 ILE A 29 12.189 7.898 -20.338 1.00 1.00 H new ATOM 0 HG22 ILE A 29 10.644 7.147 -19.871 1.00 1.00 H new ATOM 0 HG23 ILE A 29 10.715 8.236 -21.276 1.00 1.00 H new ATOM 0 HD11 ILE A 29 12.930 11.957 -19.316 1.00 1.00 H new ATOM 0 HD12 ILE A 29 11.921 11.319 -17.996 1.00 1.00 H new ATOM 0 HD13 ILE A 29 13.219 10.317 -18.689 1.00 1.00 H new TER 411 ILE A 29